Cl

PAW-potentials:

name

valence electrons

frozen core electrons

default

7

10

7 valence electrons

Radial cutoffs and eigenvalues:

id

occ

eig [eV]

cutoff [Bohr]

3s

2

-20.689

1.50

3p

5

-8.594

1.50

s

0

6.523

1.50

p

0

18.617

1.50

d

0

0.000

1.50

The figure shows convergence of the absolute FCC-energy (blue lines) and BCC-FCC energy difference (orange lines) relative to converged numbers (plane-wave calculation at 1200 eV).

../_images/Cl.png

mode

E(FCC) [eV/atom]

E(BCC) [eV/atom]

E(BCC)-E(FCC) [eV/atom]

PW(ecut=1200)

-0.907

-0.956

-0.049

FD(h=0.13,0.12)

-0.898

-0.949

-0.051

LCAO(h=0.13,0.12)

-0.757

-0.812

-0.055

Egg-box errors in finite-difference mode:

grid-spacing [Å]

energy variation [meV]

0.13

0.477

0.16

0.764

0.21

0.807